cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine

C23H25ClN4 — CID 69240715

About cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine (PubChem CID 69240715) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
• PubChem CID: 69240715
• Molecular Formula: C23H25ClN4
• Molecular Weight: 392.93 g/mol
• Exact Mass: 392.18
• IUPAC Name: cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine
• SMILES: Cc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N)c2c1
• InChI: InChI=1S/C23H25ClN4/c1-15-6-12-20-18(14-15)23(27-21-5-3-2-4-19(21)25)28-22(26-20)13-9-16-7-10-17(24)11-8-16/h6-14,19,21H,2-5,25H2,1H3,(H,26,27,28)/t19?,21-/m0/s1
• InChIKey: ZUNZDGFZAQCHPE-QWAKEFERSA-N
• XLogP: 5.44
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.93
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?

The IUPAC name of cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine (CID 69240715) is cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine.

What is the SMILES notation for cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?

The canonical SMILES for cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine is Cc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N[C@H]3CCCCC3N)c2c1.

What is the InChIKey of cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?

The InChIKey is ZUNZDGFZAQCHPE-QWAKEFERSA-N. The full InChI is InChI=1S/C23H25ClN4/c1-15-6-12-20-18(14-15)23(27-21-5-3-2-4-19(21)25)28-22(26-20)13-9-16-7-10-17(24)11-8-16/h6-14,19,21H,2-5,25H2,1H3,(H,26,27,28)/t19?,21-/m0/s1.

What are the key properties of cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine?

cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine has a molecular weight of 392.93 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 69240715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).